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  • 1
    Electronic Resource
    Electronic Resource
    Vibrational relaxation of CO in ultracold 3He collisions (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 1335-1339 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present results of quantum mechanical scattering calculations on the vibrational relaxation of CO induced by collisions with 3He at ultracold temperatures and compare them with the corresponding results for the 4He–CO system. The low energy cross sections are controlled by shape resonances supported by the van der Waals well. For a thermal rotational population the cross sections for the quenching of the v=1 vibrational level are larger for 3He than for 4He collisions. Because of the absence of a Feshbach resonance, the cross sections at low energies for the quenching of the j=1 rotational level are much smaller than those for 4He–CO. Very good agreement is found for the rate coefficients for the vibrational relaxation of the v=1 level with the measurement data that are available at temperatures above 35 K. There are small discrepancies between the calculated rate coefficients with earlier calculations for the relaxation of the v=1 vibrational level, similar to those found for 4He–CO collisions, but the discrepancies tend to be larger with decrease of temperature. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1379581
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  • 2
    Electronic Resource
    Electronic Resource
    Vibrational relaxation of CO by collisions with 4He at ultracold temperatures (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 621-627 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quantum mechanical coupled channel scattering calculations are performed for the ro-vibrational relaxation of CO in collisions with ultracold He atoms. The van der Waals well in the interaction potential supports a number of shape resonances which significantly influence the relaxation cross sections at energies less than the well depth. Feshbach resonances are also found to occur near channel thresholds corresponding to the j=1 rotational level in the v=0 and v=1 vibrational levels. Their existence influences dramatically the limiting values of the elastic scattering cross sections and the rotational quenching rate coefficients from the j=1 level. We present complex scattering lengths for several low lying rotational levels of CO which characterize both elastic and inelastic collisions in the limit of zero temperature. Our results for the vibrational relaxation of CO (v=1) are in good agreement with available experimental and theoretical results. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481838
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  • 3
    Electronic Resource
    Electronic Resource
    Time-dependent quantum mechanical study of photodissociation of molecular oxygen in the Schumann–Runge continuum (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1255-1259 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a time-dependent quantum mechanical investigation of predissociation of molecular oxygen following absorption in the Schumann–Runge continuum. We calculate the total and partial photoabsorption cross sections in a wave packet formalism in which the predissociation of the B 3Σu− molecular state is attributed to spin-orbit interactions with the 1Πu, a 3Πu, 5Πu, and 2 3Σu+ repulsive states. We calculate the branching ratio, describing the relative rates of production of excited (1D) and ground-state (3P) oxygen atoms, and find close agreement with a recent measurement. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480657
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  • 4
    Electronic Resource
    Electronic Resource
    Time-dependent wavepacket methods for the calculation of collinear atom-diatom exchange reaction probabilities
    Amsterdam : Elsevier
    Computer Physics Communications 63 (1991), S. 209-215 
    Details
    ISSN: 0010-4655
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Computer Science , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0010-4655(91)90250-O
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  • 5
    Electronic Resource
    Electronic Resource
    Resonances in collinear (He, H^+"2) collisions. A time-dependent quantum-mechanical study
    Amsterdam : Elsevier
    Chemical Physics Letters 201 (1993), S. 294-300 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(93)85073-W
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  • 6
    Electronic Resource
    Electronic Resource
    Maximization of entropy during a chemical reaction
    Amsterdam : Elsevier
    Chemical Physics Letters 164 (1989), S. 267-269 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(89)85027-4
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  • 7
    Electronic Resource
    Electronic Resource
    Erratum: Integral cross sections and rate constants for the reaction OH+H2→H2O+H: A semiclassical wave packet approach [J. Chem. Phys. 101, 2785 (1994)] (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 1102-1102 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469572
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  • 8
    Electronic Resource
    Electronic Resource
    Integral cross sections and rate constants for the reaction OH+H2→H2O+H: A semiclassical wave packet approach (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2785-2792 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A semiclassical wavepacket method has been introduced to study diatom–diatom exchange reactions of the type AB+CD→ABC+D; ABD+C using purely inelastic coordinates. The vibrations of the two reagent molecules are treated quantum mechanically by an exact solution of the time-dependent Schrödinger equation. The rotational motions as well as the relative translational motion of the two molecules are treated classically. The coupling between the quantal and classical degrees of freedom is described within an effective Hamiltonian approach. The method has been illustrated for the exothermic reaction OH+H2→H2O+H by computing integral cross sections and rate constants. The computed integral cross sections are in reasonable accord with existing quasiclassical trajectory results, but in significant disagreement with recently reported approximate quantum mechanical calculations. The calculated rate constants for the ground vibrational states of the reagents are in good agreement with experimental rate constants in the temperature range 300≤T≤700 K. Comparisons of the rate constants are also made with various theoretical results, including a recently reported six-dimensional quantum mechanical calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468469
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  • 9
    Electronic Resource
    Electronic Resource
    Three-dimensional wave packet studies of ozone photodissociation in the Hartley band: Converged autocorrelation functions and absorption spectra (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2968-2977 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report fully converged autocorrelation functions governing the photodissociation of ozone in the Hartley band, by an exact solution of the time-dependent Schrödinger equation. A local-mode representation employing hyperspherical coordinates has been used for describing the dynamics. Two different potential energy surfaces (PESs) have been employed in the present investigation, and the results showed sensitivity to the choice of the PES. Our converged calculation for J=0 on the Sheppard–Walker PES near quantitatively reproduced the characteristic recurrence features in the autocorrelation function obtained by Johnson and Kinsey from the experimental spectrum of Freeman et al. This is in contrast to previously reported three-dimensional calculations which showed a factor of 10 higher recurrence intensities compared to the experimentally derived one. The absorption spectrum, obtained as the Fourier transform of the autocorrelation function, is in excellent agreement with the experimental spectrum and exhibits the unique features seen on top of the experimental spectrum, which has caused considerable theoretical interest over recent years. Calculations on the Yamashita–Morokuma surface showed a factor of 5 higher intensity for the recurrence features, in agreement with existing three-dimensional calculations. The effect of J on the autocorrelation function has also been investigated by carrying out a calculation for J=10 and invoking a planar approximation. The J effect became noticeable only at a later time (t(approximately-greater-than)150 fs) of the dissociation process and its effect on the absorption spectrum was found to be only marginal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467609
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  • 10
    Electronic Resource
    Electronic Resource
    A quantum-classical study of the reaction CO(v1,j1)+OH(v2,j2)→CO2+H (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4005-4011 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamics of the complex-forming reaction OH+CO→CO2+H is investigated using a recently reported quantum-classical approach for diatom-diatom reactive scattering. In the present study, the OH and CO vibrations are treated quantum mechanically using the time-dependent wave packet approach and their relative translational and rotational motions are treated classically. Results of total reaction probabilities, total reaction cross sections and thermal rate constants obtained from our calculations are compared with those from quasiclassical trajectory and different reduced dimensional quantum mechanical calculations. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471256
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